Insight on the Electronic, Elastic and Thermal Properties of Au-Al Intermetallic Compounds Based on First-Principles Calculations

IF 2.5 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Journal of Electronic Materials Pub Date : 2024-05-21 DOI:10.1007/s11664-024-11121-w

Jinkang Lu, Mingyi Zhan, Jie Yu, Xue Yu, Yonghua Duan, Song Chen, Mingli Xu, Wenting Lu

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Abstract

This study investigates the structural stability, electronic structure, and elastic and thermodynamic properties of Au-Al intermetallic compounds (IMCs) using first-principles calculations based on density functional theory, and further discusses their hardness and toughness values. AuAl₂, AuAl, Au₂Al, Au₈Al₃ and Au₄Al are all phases of the Au-Al alloy. The calculated cohesive energy and enthalpy of formation show that AuAl₂ has the best phase stability. Analysis of the electronic structure of each phase shows that the covalent bond characteristics weaken with the increase in Au content, among which Au₄Al has the weakest covalent bond characteristics and the lowest hardness value. In addition, the Debye temperature and thermal conductivity of each phase are analyzed.

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基于第一性原理计算的金-铝金属间化合物的电子、弹性和热特性透视

本研究采用基于密度泛函理论的第一性原理计算方法研究了Au-Al金属间化合物（IMCs）的结构稳定性、电子结构、弹性和热力学性质，并进一步讨论了它们的硬度和韧性值。AuAl2、AuAl、Au2Al、Au8Al3和Au4Al均为Au-Al合金的相。计算的黏结能和生成焓表明，AuAl2具有最好的相稳定性。对各相电子结构的分析表明，随着Au含量的增加，共价键特征减弱，其中Au4Al的共价键特征最弱，硬度值最低。此外，还分析了各相的德拜温度和导热系数。图形抽象

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来源期刊

Journal of Electronic Materials 工程技术-材料科学：综合

CiteScore

4.10

自引率

4.80%

发文量

693

审稿时长

3.8 months

期刊介绍： The Journal of Electronic Materials (JEM) reports monthly on the science and technology of electronic materials, while examining new applications for semiconductors, magnetic alloys, dielectrics, nanoscale materials, and photonic materials. The journal welcomes articles on methods for preparing and evaluating the chemical, physical, electronic, and optical properties of these materials. Specific areas of interest are materials for state-of-the-art transistors, nanotechnology, electronic packaging, detectors, emitters, metallization, superconductivity, and energy applications. Review papers on current topics enable individuals in the field of electronics to keep abreast of activities in areas peripheral to their own. JEM also selects papers from conferences such as the Electronic Materials Conference, the U.S. Workshop on the Physics and Chemistry of II-VI Materials, and the International Conference on Thermoelectrics. It benefits both specialists and non-specialists in the electronic materials field. A journal of The Minerals, Metals & Materials Society.